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	hartrees
Energy at 0K	-322.498349
Energy at 298.15K	-322.503730
Nuclear repulsion energy	301.923561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3381	3057	5.01
2	A₁	3366	3045	23.96
3	A₁	3345	3025	0.12
4	A₁	2587	2339	48.33
5	A₁	1796	1624	1.20
6	A₁	1657	1498	17.64
7	A₁	1297	1173	0.26
8	A₁	1290	1167	1.37
9	A₁	1120	1013	2.87
10	A₁	1085	982	0.05
11	A₁	818	740	3.67
12	A₁	494	447	0.06
13	A₂	1097	992	0.00
14	A₂	950	860	0.00
15	A₂	447	404	0.00
16	B₁	1121	1014	0.00
17	B₁	1050	950	3.22
18	B₁	853	771	52.01
19	B₁	760	687	41.98
20	B₁	628	568	22.43
21	B₁	432	391	0.64
22	B₁	162	147	1.87
23	B₂	3377	3054	22.03
24	B₂	3357	3036	6.90
25	B₂	1768	1599	0.59
26	B₂	1602	1449	11.21
27	B₂	1467	1327	0.64
28	B₂	1332	1204	2.59
29	B₂	1206	1091	8.64
30	B₂	1172	1060	0.01
31	B₂	686	620	0.28
32	B₂	621	561	0.66
33	B₂	187	169	5.65

Atom	y (Å)	z (Å)
N1	0.000	3.173
C2	0.000	2.043
C3	0.000	0.600
C4	1.206	-0.090
C5	-1.206	-0.090
C6	1.202	-1.472
C7	-1.202	-1.472
C8	0.000	-2.162
H9	2.132	0.454
H10	-2.132	0.454
H11	2.133	-2.009
H12	-2.133	-2.009
H13	0.000	-3.237

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1305	2.5735	3.4792	3.4792	4.7989	4.7989	5.3358	3.4560	3.4560	5.6042	5.6042	6.4107
C2	1.1305		1.4429	2.4503	2.4503	3.7152	3.7152	4.2052	2.6593	2.6593	4.5790	4.5790	5.2802
C3	2.5735	1.4429		1.3894	1.3894	2.3957	2.3957	2.7623	2.1371	2.1371	3.3698	3.3698	3.8373
C4	3.4792	2.4503	1.3894		2.4117	1.3824	2.7763	2.3975	1.0739	3.3819	2.1311	3.8508	3.3703
C5	3.4792	2.4503	1.3894	2.4117		2.7763	1.3824	2.3975	3.3819	1.0739	3.8508	2.1311	3.3703
C6	4.7989	3.7152	2.3957	1.3824	2.7763		2.4036	1.3857	2.1389	3.8502	1.0745	3.3774	2.1351
C7	4.7989	3.7152	2.3957	2.7763	1.3824	2.4036		1.3857	3.8502	2.1389	3.3774	1.0745	2.1351
C8	5.3358	4.2052	2.7623	2.3975	2.3975	1.3857	1.3857		3.3746	3.3746	2.1382	2.1382	1.0750
H9	3.4560	2.6593	2.1371	1.0739	3.3819	2.1389	3.8502	3.3746		4.2641	2.4626	4.9246	4.2623
H10	3.4560	2.6593	2.1371	3.3819	1.0739	3.8502	2.1389	3.3746	4.2641		4.9246	2.4626	4.2623
H11	5.6042	4.5790	3.3698	2.1311	3.8508	1.0745	3.3774	2.1382	2.4626	4.9246		4.2653	2.4610
H12	5.6042	4.5790	3.3698	3.8508	2.1311	3.3774	1.0745	2.1382	4.9246	2.4626	4.2653		2.4610
H13	6.4107	5.2802	3.8373	3.3703	3.3703	2.1351	2.1351	1.0750	4.2623	4.2623	2.4610	2.4610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.782
C2	C3	C5	119.782	C3	C4	C6	119.614
C3	C4	H9	119.810	C3	C5	C7	119.614
C3	C5	H10	119.810	C4	C3	C5	120.436
C4	C6	C8	120.023	C4	C6	H11	119.792
C5	C7	C8	120.023	C5	C7	H12	119.792
C6	C4	H9	120.577	C6	C8	C7	120.290
C6	C8	H13	119.855	C7	C5	H10	120.577
C7	C8	H13	119.855	C8	C6	H11	120.184
C8	C7	H12	120.184

All results from a given calculation for C₆H₅CN (phenyl cyanide)

using model chemistry: HF/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	-0.329
2	C	0.117
3	C	0.042
4	C	-0.196
5	C	-0.196
6	C	-0.213
7	C	-0.213
8	C	-0.199
9	H	0.246
10	H	0.246
11	H	0.232
12	H	0.232
13	H	0.231

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CN (phenyl cyanide)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₆H₅CN (phenyl cyanide)